GENERAL INFO

Title: 000168984
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/102975
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 26 Cl 1 N 3 O 2
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1474.82218517 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5257 -6.2288 1.2241 7.2614

Quadrupole moment

XX YY ZZ XY XZ YZ
-166.7536 -153.7838 -146.3542 -6.0072 -11.0595 -6.4493

JOB |

Energies

Energy Value Units
SCF Done: -1474.82219239 Eh
Zero-point correction 0.414287 Eh
Thermal correction to Energy 0.440153 Eh
Thermal correction to Enthalpy 0.441097 Eh
Thermal correction to Gibbs Free Energy 0.354551 Eh
Sum of electronic and zero-point Energies -1474.407905 Eh
Sum of electronic and thermal Energies -1474.382039 Eh
Sum of electronic and thermal Enthalpies -1474.381095 Eh
Sum of electronic and thermal Free Energies -1474.467641 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.3305 5.8189 -0.3492 7.2619

Quadrupole moment

XX YY ZZ XY XZ YZ
-163.7796 -151.3476 -149.4009 6.8465 11.5335 -8.7750

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